Slow evaporation synthesis, crystal structure, DFT calculations, molecular docking, and pharmacokinetic studies of hexaaquazinc(II) dihydrogen benzene-1,2,4,5-tetracarboxylate

Smail B., Bouchama A., Rahmani R., Djafri A., Benyahlou Z. D., Taibi N., ...More

JOURNAL OF COORDINATION CHEMISTRY, vol.77, no.5-6, pp.543-562, 2024 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 77 Issue: 5-6
  • Publication Date: 2024
  • Doi Number: 10.1080/00958972.2024.2332895
  • Journal Name: JOURNAL OF COORDINATION CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Metadex
  • Page Numbers: pp.543-562
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

A new complex formed from the reaction of benzene-1,2,4,5-tetracarboxylic dianhydride with zinc(II) acetate dihydrate was synthesized and characterized by single-crystal X-ray diffraction, thermal analysis (TGA), and density functional theory (DFT). [C10H4O8][Zn(H2O)(6)] (1), crystallized in a monoclinic system with space group P2/m. Theoretical modeling was performed at the DFT/B3LYP computational level with 6-311 G(d,p) and LanL2DZ basis sets. The Zn(II) is six-coordinate, forming an ideal octahedral geometry. A Hirshfeld surface analysis of the complex indicated that HO/OH contacts contribute to 47.8% of the crystal packing. The stability of 1 was investigated by determining the global chemical reactivity descriptors (GCRD). The nonlinear optical (NLO) behavior was investigated by analyzing the dipole moment, polarizability, and first-order hyperpolarizability (mu, alpha and beta) via a theoretical approach, indicating that 1 has important nonlinear optical properties. A molecular docking study shows binding of 1 on the active site of receptors from human cyclooxygenase-2 enzyme (PDB code: 5IKT) and Escherichia coli MenB (PDB code: 3T88).
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